ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

C16H18N2O3S — CID 754388

IUPACethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O3S/c1-3-6-11-14(16(19)20-4-2)13(12-7-5-8-22-12)10(9-17)15(18)21-11/h5,7-8,13H,3-4,6,18H2,1-2H3/t13-/m1/s1
InChIKeyCPCWYFMYCIQPTI-CYBMUJFWSA-N
MW318.40 g/mol
LogP3.17
Rot. Bonds5

About ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 754388) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID754388
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O3S/c1-3-6-11-14(16(19)20-4-2)13(12-7-5-8-22-12)10(9-17)15(18)21-11/h5,7-8,13H,3-4,6,18H2,1-2H3/t13-/m1/s1
InChIKeyCPCWYFMYCIQPTI-CYBMUJFWSA-N
XLogP3.17
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_F(3)', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 753872
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 3154897
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl 6-amino-2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 6615819
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
ethyl 6-amino-5-cyano-2-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 2839419

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (CID 754388) is ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is CPCWYFMYCIQPTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-6-11-14(16(19)20-4-2)13(12-7-5-8-22-12)10(9-17)15(18)21-11/h5,7-8,13H,3-4,6,18H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 754388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).